N-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide

C22H20N4O2S — CID 68780004

IUPACN-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
SMILESO=C(Nc1noc2ccccc12)N1CCC(c2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C22H20N4O2S/c27-22(24-20-17-8-4-5-9-19(17)28-25-20)26-12-10-16(11-13-26)21-23-18(14-29-21)15-6-2-1-3-7-15/h1-9,14,16H,10-13H2,(H,24,25,27)
InChIKeyYRZYEJJXFLWBJT-UHFFFAOYSA-N
MW404.50 g/mol
LogP5.36
Rot. Bonds3

About N-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide

N-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide (PubChem CID 68780004) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
PubChem CID68780004
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
SMILESO=C(Nc1noc2ccccc12)N1CCC(c2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C22H20N4O2S/c27-22(24-20-17-8-4-5-9-19(17)28-25-20)26-12-10-16(11-13-26)21-23-18(14-29-21)15-6-2-1-3-7-15/h1-9,14,16H,10-13H2,(H,24,25,27)
InChIKeyYRZYEJJXFLWBJT-UHFFFAOYSA-N
XLogP5.36
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of N-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide (CID 68780004) is N-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide is O=C(Nc1noc2ccccc12)N1CCC(c2nc(-c3ccccc3)cs2)CC1.
What is the InChIKey of N-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide?
The InChIKey is YRZYEJJXFLWBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-22(24-20-17-8-4-5-9-19(17)28-25-20)26-12-10-16(11-13-26)21-23-18(14-29-21)15-6-2-1-3-7-15/h1-9,14,16H,10-13H2,(H,24,25,27).
What are the key properties of N-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide?
N-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzoxazol-3-yl)-4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 68780004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).